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[交流] 【求助】怎样用PWscf计算拉曼谱

怎样用PWscf计算拉曼谱，请高手指教

[ Last edited by freshgirl on 2009-6-20 at 13:26 ]

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This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs.
This example shows how to calculate the nonlinear susceptibility and the Raman tensor using second-order response, as described in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)

#!/bin/sh

###############################################################################
##
##  HIGH VERBOSITY EXAMPLE
##
###############################################################################

# run from directory where this script is
cd `echo $0 | sed 's/$.*$\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

# function to test the exit status of a job
. ../check_failure.sh

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x and ph.x to calculate"
$ECHO "the Raman tensor for AlAs."

# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Al.vbc.UPF As.gon.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:    $PSEUDO_DIR"
$ECHO "  temporary directory: $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
      $ECHO
      $ECHO "ERROR: $DIR not existent or not a directory"
      $ECHO "Aborting"
      exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
      mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
      $ECHO
      $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
      $ECHO "Aborting"
      exit 1
fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
      $ECHO
      $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
      $ECHO "Aborting"
      exit 1
fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"

$ECHO
$ECHO "  running pw.x as:  $PW_COMMAND"
$ECHO "  running ph.x as:  $PH_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

#
# self-consistent calculation
#
cat > alas.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='alas',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
nosym = .false.,
ibrav=  2, celldm(1) =10.575, nat=  2, ntyp= 2,
ecutwfc = 10.0
/
&electrons
conv_thr =  1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al  26.98  Al.vbc.UPF
As  74.92  As.gon.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
4 4 4 1 1 1
EOF

$ECHO "  running the scf calculation...\c"
$PW_COMMAND < alas.scf.in > alas.scf.out
check_failure $?
$ECHO " done"

# response calculation

cat > alas.ph.in << EOF
phonons of AlAs at Gamma
&inputph
  tr2_ph=1.0d-12,
  prefix='alas',
  epsil=.true.,
  trans=.true.,
  lraman=.true.,
  elop=.true.,
  amass(1)=69.72,
  amass(2)=26.98,
  outdir='$TMP_DIR/',
  fildyn='alas.dynG',
  fildrho='alas.drho',
/
0.0 0.0 0.0
EOF

$ECHO "  running the response calculation...\c"
$PH_COMMAND < alas.ph.in > alas.ph.out
check_failure $?
$ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR: done"